7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

C16H13ClN6O3 — CID 31529868

IUPAC7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2noc(-c3ccccc3Cl)n2)n(C)c1=O
InChIInChI=1S/C16H13ClN6O3/c1-21-13-12(15(24)22(2)16(21)25)23(8-18-13)7-11-19-14(26-20-11)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3
InChIKeyQJYJQFHHKOABDS-UHFFFAOYSA-N
MW372.77 g/mol
LogP1.19
Rot. Bonds3

About 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 31529868) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID31529868
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Name7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2noc(-c3ccccc3Cl)n2)n(C)c1=O
InChIInChI=1S/C16H13ClN6O3/c1-21-13-12(15(24)22(2)16(21)25)23(8-18-13)7-11-19-14(26-20-11)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3
InChIKeyQJYJQFHHKOABDS-UHFFFAOYSA-N
XLogP1.19
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 31529868) is 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2noc(-c3ccccc3Cl)n2)n(C)c1=O.
What is the InChIKey of 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QJYJQFHHKOABDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c1-21-13-12(15(24)22(2)16(21)25)23(8-18-13)7-11-19-14(26-20-11)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 372.77 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 31529868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).